(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 356632
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c1-25-19-6-3-16(4-7-19)12-21-13-17-2-5-18(15-21)23(14-17)20(24)22-8-10-26-11-9-22/h3-4,6-7,17-18H,2,5,8-15H2,1H3/t17-,18+/m0/s1
• InChIKey: JJXMQOATRRSOKP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(4-morpholinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2323593
• LogD (pH = 7.4): 0.53763956
• Log P: 1.2963775
• 摩尔折射率: 100.7512 cm^3
• 极化性: 39.16435 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3