(1S,3R)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(pyrrolidine-1-sulfonyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 427058
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1CCCC1)N[C@H]1C[C@@H](C(=O)N(Cc2n(ccn2)C)C)CC1
• Canonical SMILES: O=C(N(Cc1nccn1C)C)[C@H]1CC[C@H](C1)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H27N5O3S/c1-19-10-7-17-15(19)12-20(2)16(22)13-5-6-14(11-13)18-25(23,24)21-8-3-4-9-21/h7,10,13-14,18H,3-6,8-9,11-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: YOLIAAYFVQMRGN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(pyrrolidine-1-sulfonyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[(pyrrolidine-1-sulfonyl)amino]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(1-pyrrolidinylsulfonyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.385027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3426433
• LogD (pH = 7.4): -0.8114977
• Log P: -0.79377675
• 摩尔折射率: 95.1325 cm^3
• 极化性: 37.653683 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.97
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4