dimethyl({[(1R,5S,6S)-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 333028
• 分子式: C18H30N2
• 平均质量: 274.4442
• 单一同位素质量: 274.24089897
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)CC1=CC[C@H](CC1)C(=C)C)C
• InChI: InChI=1S/C18H30N2/c1-13(2)15-7-5-14(6-8-15)9-20-11-17-16(10-19(3)4)18(17)12-20/h5,15-18H,1,6-12H2,2-4H3/t15-,16-,17-,18+/m1/s1
• InChIKey: UZJBTDYQEKFJIC-TVFCKZIOSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: 1-((1R,5S,6S)-3-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hex-6-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -4.300434
• LogD (pH = 7.4): -1.9392557
• Log P: 2.5122774
• 摩尔折射率: 88.1899 cm^3
• 极化性: 34.32921 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.32
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5