methyl 3-[(3S,4R)-4-(dimethylamino)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl]propanoate

• ChemBase编号: 733852
• 分子式: C22H40N2O2
• 平均质量: 364.5652
• 单一同位素质量: 364.30897853
• SMILES: C1(=C(CCCC1(C)C)C)CCN1C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C22H40N2O2/c1-17-8-7-13-22(2,3)19(17)11-14-24-15-12-20(23(4)5)18(16-24)9-10-21(25)26-6/h18,20H,7-16H2,1-6H3/t18-,20+/m0/s1
• InChIKey: AQBXGMFMNJZZEF-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-(dimethylamino)-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8750823
• LogD (pH = 7.4): -0.68780357
• Log P: 3.316835
• 摩尔折射率: 110.0708 cm^3
• 极化性: 43.38221 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6