N-[(3R,4S)-1-(cyclohexylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 855314
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(nnc1)CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC1CCCCC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CC1CCCCC1)CCc1nncn1C
• InChI: InChI=1S/C20H33N5O/c1-24-14-21-23-19(24)9-10-20(26)22-18-13-25(12-17(18)16-7-8-16)11-15-5-3-2-4-6-15/h14-18H,2-13H2,1H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: WZFSTVOTZKNDMY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclohexylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclohexylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(3R*,4S*)-1-(cyclohexylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.653796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.148766
• LogD (pH = 7.4): -1.2356806
• Log P: 1.3109761
• 摩尔折射率: 104.2731 cm^3
• 极化性: 39.880367 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7