2-chloro-N-[(1R,3S)-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopentyl]pyridine-4-carboxamide

• ChemBase编号: 395005
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: C(=O)(N1CCN(CCC1)C)[C@@H]1C[C@H](NC(=O)c2cc(ncc2)Cl)CC1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@H]1CC[C@H](C1)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-22-7-2-8-23(10-9-22)18(25)14-3-4-15(11-14)21-17(24)13-5-6-20-16(19)12-13/h5-6,12,14-15H,2-4,7-11H2,1H3,(H,21,24)/t14-,15+/m0/s1
• InChIKey: JCZGVZQTCHUIRF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1R,3S)-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopentyl]pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[(1R,3S)-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopentyl]pyridine-4-carboxamide
• 别名: 2-chloro-N-{(1R*,3S*)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]cyclopentyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.91645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6328704
• LogD (pH = 7.4): 0.123959824
• Log P: 0.77904683
• 摩尔折射率: 98.9265 cm^3
• 极化性: 37.60785 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3