(1S,6R)-3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 606936
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C21H29N3O3/c1-15-3-2-4-19(11-15)27-18-7-9-23(10-8-18)21(26)14-24-13-17-6-5-16(22-17)12-20(24)25/h2-4,11,16-18,22H,5-10,12-14H2,1H3/t16-,17+/m1/s1
• InChIKey: GMZCPGSMUXJIOL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.474937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4092748
• LogD (pH = 7.4): -1.5886422
• Log P: 0.8003592
• 摩尔折射率: 102.731 cm^3
• 极化性: 40.314785 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.11
• LOG S: -3.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4