1-[(1R,5S,6R)-6-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

• ChemBase编号: 338522
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: [C@@H]12[C@@H]([C@H]1CN1Cc3c(OCCC1)c(OC)ccc3)CN(C2)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C21H30N2O3/c1-3-6-20(24)23-13-17-16(18(17)14-23)12-22-9-5-10-26-21-15(11-22)7-4-8-19(21)25-2/h4,7-8,16-18H,3,5-6,9-14H2,1-2H3/t16-,17-,18+
• InChIKey: JEOKHUFVGNVANZ-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6R)-6-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
• IUPAC传统名: 1-[(1R,5S,6R)-6-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
• 别名: 5-{[(1R*,5S*,6r)-3-butyryl-3-azabicyclo[3.1.0]hex-6-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3525954
• LogD (pH = 7.4): 0.32841188
• Log P: 1.724223
• 摩尔折射率: 102.1307 cm^3
• 极化性: 39.849827 Å^3
• 极化表面积: 42.01 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: 2.6
• LOG S: -4.03
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5