N-[(3R,4S)-4-cyclopropyl-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 718323
• 分子式: C16H30N4O3S
• 平均质量: 358.4994
• 单一同位素质量: 358.20386184
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CN2CCN(CCC2)C)C1)C1CC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C16H30N4O3S/c1-18-6-3-7-19(9-8-18)12-16(21)20-10-14(13-4-5-13)15(11-20)17-24(2,22)23/h13-15,17H,3-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: VGOVTCYYSODWGD-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.405609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5814333
• LogD (pH = 7.4): -2.841362
• Log P: -1.717357
• 摩尔折射率: 93.9288 cm^3
• 极化性: 37.621788 Å^3
• 极化表面积: 72.96 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.95
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4