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

• ChemBase编号: 317984
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1c(nns1)C)C)CN(C(=O)N1CCOCC1)C2
• Canonical SMILES: CN(Cc1snnc1C)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H25N5O2S/c1-11-15(24-18-17-11)10-19(2)7-12-13-8-21(9-14(12)13)16(22)20-3-5-23-6-4-20/h12-14H,3-10H2,1-2H3/t12-,13-,14+
• InChIKey: DTHLZDYUAMUGAZ-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.43675
• LogD (pH = 7.4): -0.7286881
• Log P: -0.24612042
• 摩尔折射率: 93.2982 cm^3
• 极化性: 35.40779 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4