N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 494961
• 分子式: C33H39ClN4O2
• 平均质量: 559.14136
• 单一同位素质量: 558.27615419
• SMILES: N1c2cc(NC(=O)CC[C@@H]3[C@H](N4CCOCC4)CCN(C3)Cc3c(Cl)cccc3)ccc2CCc2c1cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C33H39ClN4O2/c34-29-7-3-1-6-26(29)22-37-16-15-32(38-17-19-40-20-18-38)27(23-37)12-14-33(39)35-28-13-11-25-10-9-24-5-2-4-8-30(24)36-31(25)21-28/h1-8,11,13,21,27,32,36H,9-10,12,14-20,22-23H2,(H,35,39)/t27-,32+/m0/s1
• InChIKey: YZSPBYUEUJMJPA-QVWWMRLHSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• 别名: 3-[(3S*,4R*)-1-(2-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.401246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3761704
• LogD (pH = 7.4): 4.691935
• Log P: 5.8125567
• 摩尔折射率: 164.2586 cm^3
• 极化性: 62.745796 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.68
• LOG S: -5.72
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7