N-[(4-phenyloxan-4-yl)methyl]-6-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 329293
• 分子式: C30H42N2O2
• 平均质量: 462.66668
• 单一同位素质量: 462.32462859
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C30H42N2O2/c1-23(2)25-10-8-24(9-11-25)21-32-16-12-29(13-17-32)20-27(29)28(33)31-22-30(14-18-34-19-15-30)26-6-4-3-5-7-26/h3-8,25,27H,1,9-22H2,2H3,(H,31,33)/t25-,27?/m1/s1
• InChIKey: YWGGIHOZIUKKNP-CSMDKSQMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-6-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-6-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.817052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95512676
• LogD (pH = 7.4): 2.509043
• Log P: 4.1945643
• 摩尔折射率: 140.0907 cm^3
• 极化性: 54.58332 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7