1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 498964
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c22-19(25)21(10-11-21)20(26)24-14-17-8-9-18(24)15-23(13-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H2,22,25)/t17-,18+/m0/s1
• InChIKey: XXOKCWYUQBNFRK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.092382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2553818
• LogD (pH = 7.4): 0.26372498
• Log P: 2.012533
• 摩尔折射率: 101.539 cm^3
• 极化性: 39.632072 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.04
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6