(3R,5S)-5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 828173
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(OC)ccc1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)[C@H]1NC[C@@H](C1)N
• InChI: InChI=1S/C18H28N4O3/c1-24-15-3-2-4-16(12-15)25-10-9-21-5-7-22(8-6-21)18(23)17-11-14(19)13-20-17/h2-4,12,14,17,20H,5-11,13,19H2,1H3/t14-,17+/m1/s1
• InChIKey: RKGGOJGXHRHWRV-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-5-({4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}carbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.6782527
• LogD (pH = 7.4): -2.7227862
• Log P: -0.37781337
• 摩尔折射率: 95.7208 cm^3
• 极化性: 38.113865 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.08
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 6