1-amino-N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 786749
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: C(=O)(C1(N)CCCC1)NCC1CN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCC(C1)CNC(=O)C1(N)CCCC1
• InChI: InChI=1S/C17H25ClN4O/c18-15-4-3-13(9-20-15)11-22-8-5-14(12-22)10-21-16(23)17(19)6-1-2-7-17/h3-4,9,14H,1-2,5-8,10-12,19H2,(H,21,23)
• InChIKey: NRNOMYQDMJROJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-amino-N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.87305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6384988
• LogD (pH = 7.4): -0.5005988
• Log P: 1.2675244
• 摩尔折射率: 93.0664 cm^3
• 极化性: 36.260963 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.15
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5