N-{3-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 466546
• 分子式: C13H27N3O3S
• 平均质量: 305.43678
• 单一同位素质量: 305.17731274
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C(C)C)C(=O)CCNS(=O)(=O)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)C(=O)CCNS(=O)(=O)C)C
• InChI: InChI=1S/C13H27N3O3S/c1-10(2)11-8-16(9-12(11)15(3)4)13(17)6-7-14-20(5,18)19/h10-12,14H,6-9H2,1-5H3/t11-,12+/m1/s1
• InChIKey: UEXJXVDXZOWVNT-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.221104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0121613
• LogD (pH = 7.4): -2.4519672
• Log P: -0.7784102
• 摩尔折射率: 79.5149 cm^3
• 极化性: 32.026817 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.64
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5