(1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 407575
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C24H29N3O/c1-18-2-5-21(6-3-18)24(10-11-24)23(28)27-16-20-4-7-22(27)17-26(15-20)14-19-8-12-25-13-9-19/h2-3,5-6,8-9,12-13,20,22H,4,7,10-11,14-17H2,1H3/t20-,22+/m0/s1
• InChIKey: KOZPJYRPBCWJRP-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95493454
• LogD (pH = 7.4): 2.7062328
• Log P: 3.3241062
• 摩尔折射率: 111.6229 cm^3
• 极化性: 43.44559 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4