N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 588454
• 分子式: C14H24N6O3S
• 平均质量: 356.44376
• 单一同位素质量: 356.16305966
• SMILES: n1nn(cn1)CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCS(=O)(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C)CCn1cnnn1
• InChI: InChI=1S/C14H24N6O3S/c1-24(22,23)7-6-19-8-12(11-2-3-11)13(9-19)16-14(21)4-5-20-10-15-17-18-20/h10-13H,2-9H2,1H3,(H,16,21)/t12-,13+/m1/s1
• InChIKey: GDVCHVQUCONHSC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.964139
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5084743
• LogD (pH = 7.4): -2.2345116
• Log P: -2.1218345
• 摩尔折射率: 101.4544 cm^3
• 极化性: 34.910217 Å^3
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.96
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 8