N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide

• ChemBase编号: 821328
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(NCCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncc[nH]1)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-24(22,23)18-5-4-15(21)19-13-9-20(8-12(13)11-2-3-11)10-14-16-6-7-17-14/h6-7,11-13,18H,2-5,8-10H2,1H3,(H,16,17)(H,19,21)/t12-,13+/m1/s1
• InChIKey: NBJOOIAPWQXSOK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• 别名: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)-3-pyrrolidinyl]-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: -1.12
• LOG S: -2.15
• 极化表面积: 107.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.202757
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1503131
• LogD (pH = 7.4): -1.9300728
• Log P: -1.7866426
• 摩尔折射率: 89.7104 cm^3
• 极化性: 35.90066 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 7