10-methoxy-5-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 633748
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C21H31N3O3/c1-23-15-21(7-9-22-10-8-21)13-17(23)20(25)24-11-4-12-27-19-16(14-24)5-3-6-18(19)26-2/h3,5-6,17,22H,4,7-15H2,1-2H3
• InChIKey: OMKDBGBXMDWHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(2-methyl-2,8-diazaspiro[4.5]dec-3-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.152721
• LogD (pH = 7.4): -2.9075844
• Log P: 0.82691085
• 摩尔折射率: 105.5099 cm^3
• 极化性: 41.3773 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2