[(3R,4R)-4-(azepan-1-ylmethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 744477
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)(CC1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H32N2O2/c25-17-19-16-24(15-18(19)14-23-12-6-1-2-7-13-23)21(26)22(10-11-22)20-8-4-3-5-9-20/h3-5,8-9,18-19,25H,1-2,6-7,10-17H2/t18-,19-/m1/s1
• InChIKey: ADCUYKNCXSIBSM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2011989
• LogD (pH = 7.4): -0.13092966
• Log P: 2.235859
• 摩尔折射率: 104.8683 cm^3
• 极化性: 40.962605 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5