N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]cycloheptanecarboxamide

• ChemBase编号: 513539
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCCCCC2)C1)C1CC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCCCCC1
• InChI: InChI=1S/C18H31N3O2/c1-19-17(22)12-21-10-15(13-8-9-13)16(11-21)20-18(23)14-6-4-2-3-5-7-14/h13-16H,2-12H2,1H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1
• InChIKey: IZMFBXUSABYTHQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]cycloheptanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]cycloheptanecarboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.429744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4680001
• LogD (pH = 7.4): 1.0924134
• Log P: 1.3602072
• 摩尔折射率: 90.3188 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.19
• LOG S: -3.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5