11-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 468823
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: C12(N(CCCN(C1)Cc1cc(c(cc1C)OC)C(C)C)C)CCN(CC2)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C23H39N3O/c1-18(2)21-15-20(19(3)14-22(21)27-6)16-26-11-7-10-25(5)23(17-26)8-12-24(4)13-9-23/h14-15,18H,7-13,16-17H2,1-6H3
• InChIKey: KJFMJIIWPZEXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-(5-isopropyl-4-methoxy-2-methylbenzyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5940797
• LogD (pH = 7.4): 0.3292143
• Log P: 3.373056
• 摩尔折射率: 116.5521 cm^3
• 极化性: 45.316776 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.62
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4