N-cycloheptyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanamide

• ChemBase编号: 661495
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1([C@H](CN2CCCC2)CCC1)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C19H35N3O/c23-19(20-17-8-3-1-2-4-9-17)11-15-22-14-7-10-18(22)16-21-12-5-6-13-21/h17-18H,1-16H2,(H,20,23)/t18-/m0/s1
• InChIKey: PCWDRMBALXCJCB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanamide
• IUPAC传统名: N-cycloheptyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanamide
• 别名: N-cycloheptyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.181118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8398697
• LogD (pH = 7.4): -0.31773156
• Log P: 2.4557447
• 摩尔折射率: 95.8775 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 35.58 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: 2.89
• LOG S: -4.01
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6