N'1-[(3R,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 756390
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(c3sc(nn3)C)C2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)c1nnc(s1)C)C
• InChI: InChI=1S/C15H23N5O2S/c1-8(2)10-6-20(14-19-18-9(3)23-14)7-11(10)17-13(22)15(4-5-15)12(16)21/h8,10-11H,4-7H2,1-3H3,(H2,16,21)(H,17,22)/t10-,11+/m1/s1
• InChIKey: QQQWUAXZXJFJPN-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-4-isopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(3R*,4S*)-4-isopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.740962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56516415
• LogD (pH = 7.4): 0.5651867
• Log P: 0.565187
• 摩尔折射率: 88.6976 cm^3
• 极化性: 33.296627 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.81
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5