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

• ChemBase编号: 737119
• 分子式: C32H39N5O2
• 平均质量: 525.68436
• 单一同位素质量: 525.31037551
• SMILES: N1c2cc(NC(=O)CC[C@@H]3[C@H](N4CCOCC4)CCN(C3)Cc3ncccc3)ccc2CCc2c1cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C32H39N5O2/c38-32(34-27-12-10-25-9-8-24-5-1-2-7-29(24)35-30(25)21-27)13-11-26-22-36(23-28-6-3-4-15-33-28)16-14-31(26)37-17-19-39-20-18-37/h1-7,10,12,15,21,26,31,35H,8-9,11,13-14,16-20,22-23H2,(H,34,38)/t26-,31+/m0/s1
• InChIKey: JJPHHZKVTXWIPZ-SUYBVONHSA-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)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)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)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-3-[(3S*,4R*)-4-(4-morpholinyl)-1-(2-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 14.401246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1118308
• LogD (pH = 7.4): 3.2794385
• Log P: 4.0723114
• 摩尔折射率: 156.7747 cm^3
• 极化性: 59.989037 Å^3
• 极化表面积: 69.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -5.21
• 极化表面积: 69.73 Å^2