(1R,5S,8R)-8-(dimethylamino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 851030
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)Nc2cc(c3nc(sc3)C)ccc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1)c1csc(n1)C)C
• InChI: InChI=1S/C20H26N4OS/c1-13-21-18(12-26-13)14-5-4-6-17(9-14)22-20(25)24-10-15-7-8-16(11-24)19(15)23(2)3/h4-6,9,12,15-16,19H,7-8,10-11H2,1-3H3,(H,22,25)/t15-,16+,19+
• InChIKey: AIFOKBITJGIMDM-MNZLEMJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-(dimethylamino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-8-(dimethylamino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-(dimethylamino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.190846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8024144
• LogD (pH = 7.4): 0.076544896
• Log P: 2.6614232
• 摩尔折射率: 106.2861 cm^3
• 极化性: 41.62492 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3