methyl({[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 501548
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1nc(sc1)C(C)C)C)CN(C(=O)N1CCOCC1)C2
• Canonical SMILES: CC(c1scc(n1)CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)N1CCOCC1)C)C
• InChI: InChI=1S/C19H30N4O2S/c1-13(2)18-20-14(12-26-18)8-21(3)9-15-16-10-23(11-17(15)16)19(24)22-4-6-25-7-5-22/h12-13,15-17H,4-11H2,1-3H3/t15-,16-,17+
• InChIKey: WWZLHWYGBBQPDA-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl){[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine
• 别名: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-{[(1R*,5S*,6r)-3-(morpholin-4-ylcarbonyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.948245
• LogD (pH = 7.4): 0.6740384
• Log P: 1.0081838
• 摩尔折射率: 102.9529 cm^3
• 极化性: 39.88998 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 1.23
• LOG S: -3.01
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5