N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 844177
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCO)c(nc(s1)NCC)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1sc(nc1C)NCC
• InChI: InChI=1S/C17H28N4O2S/c1-3-18-17-19-11(2)15(24-17)16(23)20-14-10-21(7-4-8-22)9-13(14)12-5-6-12/h12-14,22H,3-10H2,1-2H3,(H,18,19)(H,20,23)/t13-,14+/m1/s1
• InChIKey: DZTLBKLDTPKIEF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-hydroxypropyl)-3-pyrrolidinyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41397
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1909587
• LogD (pH = 7.4): -0.42229438
• Log P: 0.56789017
• 摩尔折射率: 97.54 cm^3
• 极化性: 36.67271 Å^3
• 极化表面积: 77.49 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: 4
• 质子供体: 3
• Log P: 0.17
• LOG S: -3.23
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 8