({4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 789531
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C16H23N3OS/c1-11-4-5-12-7-19(8-13(12)6-11)16(20)14-10-21-15(17-14)9-18(2)3/h4,10,12-13H,5-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: KVKLZDISZCPCBQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• 别名: N,N-dimethyl-1-(4-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-1,3-thiazol-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99351746
• LogD (pH = 7.4): 1.7463895
• Log P: 1.7730387
• 摩尔折射率: 86.9185 cm^3
• 极化性: 32.881126 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.6
• LOG S: -2.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3