methyl({[(1R,5S,6R)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 859767
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1n(cnn1)CCC)C)CN(C(=O)c1c(C)cccc1)C2
• Canonical SMILES: CCCn1cnnc1CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1C)C
• InChI: InChI=1S/C21H29N5O/c1-4-9-25-14-22-23-20(25)13-24(3)10-17-18-11-26(12-19(17)18)21(27)16-8-6-5-7-15(16)2/h5-8,14,17-19H,4,9-13H2,1-3H3/t17-,18-,19+
• InChIKey: ZYXLMIMGKMWXNO-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[(1R,5S,6R)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: methyl({[(1R,5S,6R)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: N-methyl-1-[(1R*,5S*,6r)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hex-6-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07137755
• LogD (pH = 7.4): 1.3153198
• Log P: 1.4708732
• 摩尔折射率: 109.459 cm^3
• 极化性: 40.697662 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7