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

• ChemBase编号: 453855
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1(C(=O)c2c(ccs2)C)C[C@@H]([C@H](C1)NC(=O)CCn1nnnc1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1sccc1C)CCn1cnnn1
• InChI: InChI=1S/C17H22N6O2S/c1-11-5-7-26-16(11)17(25)22-8-13(12-2-3-12)14(9-22)19-15(24)4-6-23-10-18-20-21-23/h5,7,10,12-14H,2-4,6,8-9H2,1H3,(H,19,24)/t13-,14+/m1/s1
• InChIKey: FSMRACFDSFRAGJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(3-methyl-2-thienyl)carbonyl]pyrrolidin-3-yl}-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.969201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70584434
• LogD (pH = 7.4): 0.7058445
• Log P: 0.7058445
• 摩尔折射率: 110.2598 cm^3
• 极化性: 36.533264 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.28
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6