N'1-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 334577
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CCS(=O)(=O)C)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)CCS(=O)(=O)C)C
• InChI: InChI=1S/C15H27N3O4S/c1-10(2)11-8-18(6-7-23(3,21)22)9-12(11)17-14(20)15(4-5-15)13(16)19/h10-12H,4-9H2,1-3H3,(H2,16,19)(H,17,20)/t11-,12+/m1/s1
• InChIKey: SWKYPDHCERNALA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-4-isopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.032448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6313667
• LogD (pH = 7.4): -1.3452057
• Log P: -1.2286015
• 摩尔折射率: 87.0213 cm^3
• 极化性: 35.091526 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.48
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 7