N'1-[(3R,4S)-1-(cyclohexylmethyl)-4-cyclopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 712060
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC2CCCCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N[C@H]1CN(C[C@@H]1C1CC1)CC1CCCCC1
• InChI: InChI=1S/C19H31N3O2/c20-17(23)19(8-9-19)18(24)21-16-12-22(11-15(16)14-6-7-14)10-13-4-2-1-3-5-13/h13-16H,1-12H2,(H2,20,23)(H,21,24)/t15-,16+/m1/s1
• InChIKey: SCZOECMOEOUZBJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-1-(cyclohexylmethyl)-4-cyclopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-1-(cyclohexylmethyl)-4-cyclopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(3R*,4S*)-1-(cyclohexylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.424603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7064728
• LogD (pH = 7.4): -0.7096524
• Log P: 1.7422633
• 摩尔折射率: 92.8967 cm^3
• 极化性: 36.756065 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.6
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6